N-tert-butyl-2-(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)benzene-1-sulfonamide

• ChemBase编号: 792162
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: S(=O)(=O)(c1c(c2c(=O)[nH]c(c(c2)C)C)cccc1)NC(C)(C)C
• Canonical SMILES: Cc1cc(c(=O)[nH]c1C)c1ccccc1S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C17H22N2O3S/c1-11-10-14(16(20)18-12(11)2)13-8-6-7-9-15(13)23(21,22)19-17(3,4)5/h6-10,19H,1-5H3,(H,18,20)
• InChIKey: SMWZUBLAIMDISO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)benzene-1-sulfonamide
• IUPAC传统名: N-tert-butyl-2-(5,6-dimethyl-2-oxo-1H-pyridin-3-yl)benzenesulfonamide
• 别名: N-(tert-butyl)-2-(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.78509
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0140302
• LogD (pH = 7.4): 2.0124683
• Log P: 2.0140502
• 摩尔折射率: 93.4587 cm^3
• 极化性: 35.92353 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.01
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 3